(1s 2 2s 2 2p 4 3p 1 ) 2 S F 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2031.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 14.930421 | .00011728 |
| 2 | 3p | .600927 | -.80241721 |
| 3 | 2p | 1.836919 | .06514818 |
| 4 | 2p | 4.411795 | .03930898 |
| 5 | 4p | 4.483435 | .01107139 |
| 6 | 5p | .575495 | -.21775732 |
| 7 | 5p | 16.214496 | -.00011364 |
| 8 | 3p | .363538 | -.03458359 |
| ORB.ENERGY,a.u. | -.099745 | ||
| NORM | 1.000000 | < R > | 6.645091 | < R2 > | 50.985463 | < 1/R > | .183085 | < 1/R**2 > | .059077 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.202194 | .66711861 |
| 2 | 2p | 3.897303 | .32136164 |
| 3 | 2p | 9.840461 | .01668229 |
| 4 | 3p | 1.541457 | .05876055 |
| 5 | 4p | 9.206274 | .01596136 |
| 6 | 4p | 1.391501 | -.01298726 |
| 7 | 3p | 11.650197 | .00491921 |
| 8 | 5p | .603003 | -.00121491 |
| 9 | 3p | 33.785285 | .00000970 |
| ORB.ENERGY,a.u. | -.967360 | ||
| NORM | 1.000000 | < R > | .969472 | < R2 > | 1.193803 | < 1/R > | 1.378027 | < 1/R**2 > | 2.732571 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.480754 | .30294904 |
| 2 | 2s | 3.287824 | -.83805039 |
| 3 | 3s | 2.600674 | -.32071229 |
| 4 | 4s | 4.891293 | .03043678 |
| 5 | 3s | 8.671238 | .02776426 |
| 6 | 5s | 19.527504 | .00070630 |
| 7 | 5s | 2.151804 | -.00446136 |
| 8 | 3s | .306502 | -.00003531 |
| 9 | 2s | 48.674305 | .00000764 |
| ORB.ENERGY,a.u. | -1.378300 | ||
| NORM | 1.000000 | < R > | .961470 | < R2 > | 1.110064 | < 1/R > | 1.502566 | < 1/R**2 > | 9.287260 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 8.230886 | .87189609 |
| 2 | 1s | 12.229534 | .12119936 |
| 3 | 1s | 9.955718 | .00274904 |
| 4 | 2s | 5.995619 | .01820871 |
| 5 | 3s | 8.182518 | -.00761229 |
| 6 | 4s | 17.155479 | .00291248 |
| 7 | 5s | 51.229561 | -.00004271 |
| 8 | 5s | 4.187043 | .00044259 |
| ORB.ENERGY,a.u. | -25.624000 |
| NORM | 1.000000 | < R > | .175673 | < R2 > | .041565 | < 1/R > | 8.632334 | < 1/R**2 > | 150.884188 |
Total Energy= -98.93507277 a.u.
Kinetic Energy= 98.93145832 a.u.
Potential Energy= -197.86653109 a.u.
Virial Ratio = -2.00003653